N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(2-pyrrolidin-1-ylethylsulfonyl)benzamide

C21H30N4O4S — CID 87454760

IUPACN-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(2-pyrrolidin-1-ylethylsulfonyl)benzamide
SMILESCC(C)CC(NC(=O)c1ccc(S(=O)(=O)CCN2CCCC2)cc1)C(=O)N(C)C#N
InChIInChI=1S/C21H30N4O4S/c1-16(2)14-19(21(27)24(3)15-22)23-20(26)17-6-8-18(9-7-17)30(28,29)13-12-25-10-4-5-11-25/h6-9,16,19H,4-5,10-14H2,1-3H3,(H,23,26)
InChIKeyHGECKFVDKJATNY-UHFFFAOYSA-N
MW434.56 g/mol
LogP1.64
Rot. Bonds9

About N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(2-pyrrolidin-1-ylethylsulfonyl)benzamide

N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(2-pyrrolidin-1-ylethylsulfonyl)benzamide (PubChem CID 87454760) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(2-pyrrolidin-1-ylethylsulfonyl)benzamide.

Molecular Properties

Compound NameN-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(2-pyrrolidin-1-ylethylsulfonyl)benzamide
PubChem CID87454760
Molecular FormulaC21H30N4O4S
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC NameN-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(2-pyrrolidin-1-ylethylsulfonyl)benzamide
SMILESCC(C)CC(NC(=O)c1ccc(S(=O)(=O)CCN2CCCC2)cc1)C(=O)N(C)C#N
InChIInChI=1S/C21H30N4O4S/c1-16(2)14-19(21(27)24(3)15-22)23-20(26)17-6-8-18(9-7-17)30(28,29)13-12-25-10-4-5-11-25/h6-9,16,19H,4-5,10-14H2,1-3H3,(H,23,26)
InChIKeyHGECKFVDKJATNY-UHFFFAOYSA-N
XLogP1.64
TPSA110.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(4-pyridin-4-ylpiperazin-1-yl)benzamide
CID 22893090
4-(dimethylsulfamoyl)-N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]benzamide
CID 110351370
2-morpholin-4-ylethyl N-[4-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]carbamate
CID 87953171
3-[4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]-4-methylbenzoic acid
CID 87912937
3,5-dichloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid
CID 87913014
3-chloro-N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(2,6-dichlorophenyl)benzamide
CID 87912969
3-(carbamoylamino)-N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 87953139
N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3,5-bis(furan-2-yl)benzamide
CID 87913003
N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-(pyridin-3-ylsulfonylamino)benzamide
CID 54138121
4-methyl-N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]benzamide
CID 110351340
N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzamide
CID 87953624
(2R)-2-[[4-(dimethylsulfamoyl)benzoyl]amino]-4-methylpentanoate
CID 9441550

Frequently Asked Questions

What is the IUPAC name of N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(2-pyrrolidin-1-ylethylsulfonyl)benzamide?
The IUPAC name of N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(2-pyrrolidin-1-ylethylsulfonyl)benzamide (CID 87454760) is N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(2-pyrrolidin-1-ylethylsulfonyl)benzamide.
What is the SMILES notation for N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(2-pyrrolidin-1-ylethylsulfonyl)benzamide?
The canonical SMILES for N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(2-pyrrolidin-1-ylethylsulfonyl)benzamide is CC(C)CC(NC(=O)c1ccc(S(=O)(=O)CCN2CCCC2)cc1)C(=O)N(C)C#N.
What is the InChIKey of N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(2-pyrrolidin-1-ylethylsulfonyl)benzamide?
The InChIKey is HGECKFVDKJATNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4S/c1-16(2)14-19(21(27)24(3)15-22)23-20(26)17-6-8-18(9-7-17)30(28,29)13-12-25-10-4-5-11-25/h6-9,16,19H,4-5,10-14H2,1-3H3,(H,23,26).
What are the key properties of N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(2-pyrrolidin-1-ylethylsulfonyl)benzamide?
N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(2-pyrrolidin-1-ylethylsulfonyl)benzamide has a molecular weight of 434.56 g/mol, XLogP of 1.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(2-pyrrolidin-1-ylethylsulfonyl)benzamide is sourced from PubChem (CID 87454760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).